13-[2-methyl-4-(1H-pyrazol-1-yl)phenyl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one

• ChemBase编号: 792846
• 分子式: C19H17N5OS
• 平均质量: 363.43618
• 单一同位素质量: 363.11538119
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1c(cc(n2nccc2)cc1)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1ccc(cc1C)n1cccn1)n1c(n2)scc1
• InChI: InChI=1S/C19H17N5OS/c1-12-9-13(24-6-2-5-21-24)3-4-14(12)15-10-17(25)20-11-16-18(15)23-7-8-26-19(23)22-16/h2-9,15H,10-11H2,1H3,(H,20,25)
• InChIKey: YCBNIICGJMNXPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-[2-methyl-4-(1H-pyrazol-1-yl)phenyl]-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• IUPAC传统名: 13-[2-methyl-4-(pyrazol-1-yl)phenyl]-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• 别名: 5-[2-methyl-4-(1H-pyrazol-1-yl)phenyl]-5,6,8,9-tetrahydro-7H-[1,3]thiazolo[3',2':1,2]imidazo[4,5-c]azepin-7-one

理论计算性质

JChem

• Acid pKa: 13.71313
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9818022
• LogD (pH = 7.4): 1.9870433
• Log P: 1.9871107
• 摩尔折射率: 112.1733 cm^3
• 极化性: 38.246532 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.29
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 2